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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -96.130478 |
| Energy at 298.15K | -96.137658 |
| HF Energy | -95.698963 |
| Nuclear repulsion energy | 47.486748 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3119 | 3119 | 50.81 | |||
| 2 | A1 | 2879 | 2879 | 32.84 | |||
| 3 | A1 | 1404 | 1404 | 79.65 | |||
| 4 | A1 | 1303 | 1303 | 202.18 | |||
| 5 | A1 | 968 | 968 | 49.97 | |||
| 6 | A2 | 312 | 312 | 0.00 | |||
| 7 | E | 3220 | 3220 | 7.22 | |||
| 7 | E | 3220 | 3220 | 7.22 | |||
| 8 | E | 2574 | 2574 | 2163.54 | |||
| 8 | E | 2574 | 2574 | 2163.55 | |||
| 9 | E | 1511 | 1511 | 2.84 | |||
| 9 | E | 1511 | 1511 | 2.84 | |||
| 10 | E | 1399 | 1399 | 1.69 | |||
| 10 | E | 1399 | 1399 | 1.69 | |||
| 11 | E | 1244 | 1244 | 35.88 | |||
| 11 | E | 1244 | 1244 | 35.89 | |||
| 12 | E | 886 | 886 | 79.93 | |||
| 12 | E | 886 | 886 | 79.93 |
| A | B | C |
|---|---|---|
| 2.70866 | 0.67465 | 0.67465 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -0.795 |
| N2 | 0.000 | 0.000 | 0.704 |
| H3 | 0.000 | -1.036 | -1.130 |
| H4 | -0.897 | 0.518 | -1.130 |
| H5 | 0.897 | 0.518 | -1.130 |
| H6 | 0.000 | 0.992 | 1.075 |
| H7 | -0.859 | -0.496 | 1.075 |
| H8 | 0.859 | -0.496 | 1.075 |
| C1 | N2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4990 | 1.0891 | 1.0891 | 1.0891 | 2.1166 | 2.1166 | 2.1166 | N2 | 1.4990 | 2.1065 | 2.1065 | 2.1065 | 1.0592 | 1.0592 | 1.0592 | H3 | 1.0891 | 2.1065 | 1.7949 | 1.7949 | 2.9958 | 2.4270 | 2.4270 | H4 | 1.0891 | 2.1065 | 1.7949 | 1.7949 | 2.4270 | 2.4270 | 2.9958 | H5 | 1.0891 | 2.1065 | 1.7949 | 1.7949 | 2.4270 | 2.9958 | 2.4270 | H6 | 2.1166 | 1.0592 | 2.9958 | 2.4270 | 2.4270 | 1.7186 | 1.7186 | H7 | 2.1166 | 1.0592 | 2.4270 | 2.4270 | 2.9958 | 1.7186 | 1.7186 | H8 | 2.1166 | 1.0592 | 2.4270 | 2.9958 | 2.4270 | 1.7186 | 1.7186 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 110.482 | C1 | N2 | H7 | 110.482 | |
| C1 | N2 | H8 | 110.482 | N2 | C1 | H3 | 107.913 | |
| N2 | C1 | H4 | 107.913 | N2 | C1 | H5 | 107.913 | |
| H3 | C1 | H4 | 110.984 | H3 | C1 | H5 | 110.984 | |
| H4 | C1 | H5 | 110.984 | H6 | N2 | H7 | 108.441 | |
| H6 | N2 | H8 | 108.441 | H7 | N2 | H8 | 108.441 |